Compound Detail
CHEMBL4065039
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CN(C)C(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL4065039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTMRWTFYOKVLOW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
5.36
ALogP
7
HBA
2
HBD
112.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3... | 29518312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29518312 | 10.1021/acs.jmedchem.8b00209 | Histone deacetylase 1 | 2 |
| 29518312 | 10.1021/acs.jmedchem.8b00209 | CDK4/Cyclin D3 | 1 |
Data from ChEMBL 36 via Core Engine